CID 131469234

2613382-88-8

Structural Information

Molecular Formula
C10H12BrNO2
SMILES
CC1=CC(=CC(=C1)Br)C(C(=O)OC)N
InChI
InChI=1S/C10H12BrNO2/c1-6-3-7(5-8(11)4-6)9(12)10(13)14-2/h3-5,9H,12H2,1-2H3
InChIKey
DYADGDXTDKYDIC-UHFFFAOYSA-N
Compound name
methyl 2-amino-2-(3-bromo-5-methylphenyl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.00513 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.01241 149.1
[M+Na]+ 279.99435 159.7
[M-H]- 255.99785 155.1
[M+NH4]+ 275.03895 169.3
[M+K]+ 295.96829 149.1
[M+H-H2O]+ 240.00239 148.3
[M+HCOO]- 302.00333 169.7
[M+CH3COO]- 316.01898 194.8
[M+Na-2H]- 277.97980 153.0
[M]+ 257.00458 167.5
[M]- 257.00568 167.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.